Back to Search
Sulbactam
CAS: 68373-14-8 | C8H11NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68373-14-8
Molecular Formula:
C8H11NO5S
Molecular Mass:
233.24 g/mol
Names and Synonyms:
Sulbactam
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S-cis)-
CP 45899
Penicillanic acid sulfone
Penicillanic acid 1,1-dioxide
Sulbactam
Penicillanic acid dioxide
Penicillanic acid S,S-dioxide
Betamaze
Identifiers:
SMILES:
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChI:
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
Key Properties
Melting Point
148-151 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.24 g/mol | CAS Common Chemistry |
| 233.24499999999998 g/mol | RDKit | |
| 233.035793452 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)CC2S(=O)(=O)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKENQMMABCRJMK-RITPCOANSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Sulbactam | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.75 Ų | RDKit |
| LogP | -0.794999999999999 | RDKit |
| Molar Refractivity | 49.67360000000002 | RDKit |
